AQM
Summary
| Name: | N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide |
| Formula: | C36 H43 N11 O2 |
| Formal charge: | 0 |
| Formula weight: | 661.799 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide |
| OpenEye OEToolkits | 1.7.2 | N-[4-[[4-[[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylamino]phenyl]amino]quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C)cc5)CCN6CCN(C)CC6 |
| InChI | InChI | 1.03 | InChI=1S/C36H43N11O2/c1-36(2,3)31-22-32(47(44-31)28-7-5-6-24(37)20-28)43-35(49)42-26-10-8-25(9-11-26)41-34-29-21-27(12-13-30(29)38-23-39-34)40-33(48)14-15-46-18-16-45(4)17-19-46/h5-13,20-23H,14-19,37H2,1-4H3,(H,40,48)(H,38,39,41)(H2,42,43,49) |
| InChIKey | InChI | 1.03 | SIXVDPYFTBZLMQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN1CCN(CC1)CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(nn5c6cccc(N)c6)C(C)(C)C)cc4)c3c2 |
| SMILES | CACTVS | 3.370 | CN1CCN(CC1)CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(nn5c6cccc(N)c6)C(C)(C)C)cc4)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCN6CCN(CC6)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCN6CCN(CC6)C |
